2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid

C14H18N6O7 — CID 70581078

IUPAC2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESCC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)O)C(O)C1O)C(N)=O
InChIInChI=1S/C14H18N6O7/c1-4(10(15)24)19-11-5-12(17-2-16-11)20(3-18-5)13-7(22)6(21)9(27-13)8(23)14(25)26/h2-4,6-9,13,21-23H,1H3,(H2,15,24)(H,25,26)(H,16,17,19)/t4?,6?,7?,8?,9-,13+/m0/s1
InChIKeyJDUVSGFXHFUVED-LSQJGDGESA-N
MW382.33 g/mol
LogP-2.82
Rot. Bonds6

About 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid

2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 70581078) has the molecular formula C14H18N6O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
PubChem CID70581078
Molecular FormulaC14H18N6O7
Molecular Weight382.33 g/mol
Exact Mass382.12
IUPAC Name2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESCC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)O)C(O)C1O)C(N)=O
InChIInChI=1S/C14H18N6O7/c1-4(10(15)24)19-11-5-12(17-2-16-11)20(3-18-5)13-7(22)6(21)9(27-13)8(23)14(25)26/h2-4,6-9,13,21-23H,1H3,(H2,15,24)(H,25,26)(H,16,17,19)/t4?,6?,7?,8?,9-,13+/m0/s1
InChIKeyJDUVSGFXHFUVED-LSQJGDGESA-N
XLogP-2.82
TPSA205.94 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500382.33
LogP ≤ 5-2.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-prop-2-ynylacetamide
CID 88820554
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid
CID 46874219
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 14803430
(2S)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 162464181
2-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 121370762
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
4-[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-4-hydroxybutanamide
CID 22837731
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2S,3R)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 54363003
[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid
CID 69438935

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (CID 70581078) is 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is CC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)O)C(O)C1O)C(N)=O.
What is the InChIKey of 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is JDUVSGFXHFUVED-LSQJGDGESA-N. The full InChI is InChI=1S/C14H18N6O7/c1-4(10(15)24)19-11-5-12(17-2-16-11)20(3-18-5)13-7(22)6(21)9(27-13)8(23)14(25)26/h2-4,6-9,13,21-23H,1H3,(H2,15,24)(H,25,26)(H,16,17,19)/t4?,6?,7?,8?,9-,13+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 382.33 g/mol, XLogP of -2.82, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 70581078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).